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622-38-8 molecular structure
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(ethylsulfanyl)benzene

ChemBase ID: 8788
Molecular Formular: C8H10S
Molecular Mass: 138.23
Monoisotopic Mass: 138.05032132
SMILES and InChIs

SMILES:
S(c1ccccc1)CC
Canonical SMILES:
CCSc1ccccc1
InChI:
InChI=1S/C8H10S/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChIKey:
AEHWKBXBXYNPCX-UHFFFAOYSA-N

Cite this record

CBID:8788 http://www.chembase.cn/molecule-8788.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(ethylsulfanyl)benzene
IUPAC Traditional name
phenyl ethyl sulfide
Synonyms
Ethyl phenyl sulfide
Ethylthiobenzene
Ethyl phenyl sulfide
Thiophenetole
(Ethylthio)benzene
乙基苯基硫醚
苯乙硫醚
CAS Number
622-38-8
EC Number
210-731-9
MDL Number
MFCD00009265
Beilstein Number
1905731
PubChem SID
24845772
160972095
24857164
PubChem CID
12144

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.854493  LogD (pH = 7.4) 2.854493 
Log P 2.854493  Molar Refractivity 43.6147 cm3
Polarizability 17.102142 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
204-205 °C(lit.) expand Show data source
204-205°C expand Show data source
204-205°C expand Show data source
Flash Point
159.8 °F expand Show data source
71 °C expand Show data source
73°C(163°F) expand Show data source
Density
1.020 expand Show data source
1.021 expand Show data source
1.021 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5655 expand Show data source
n20/D 1.566 expand Show data source
n20/D 1.566(lit.) expand Show data source
Storage Warning
IRRITANT, STENCH expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H315-H319-H335-H227 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (GC) expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H5SC2H5 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05220531 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 284521 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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